1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine

C18H14N8S — CID 58976548

IUPAC1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-n3cccn3)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C18H14N8S/c19-16-23-17(21-12-6-8-13(9-7-12)25-11-3-10-20-25)24-26(16)18-22-14-4-1-2-5-15(14)27-18/h1-11H,(H3,19,21,23,24)
InChIKeyDWQBHJJBDJQBEO-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.39
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976548) has the molecular formula C18H14N8S and a molecular weight of 374.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976548
Molecular FormulaC18H14N8S
Molecular Weight374.43 g/mol
Exact Mass374.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-n3cccn3)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C18H14N8S/c19-16-23-17(21-12-6-8-13(9-7-12)25-11-3-10-20-25)24-26(16)18-22-14-4-1-2-5-15(14)27-18/h1-11H,(H3,19,21,23,24)
InChIKeyDWQBHJJBDJQBEO-UHFFFAOYSA-N
XLogP3.39
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 58976548) is 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(-n3cccn3)cc2)nn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is DWQBHJJBDJQBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8S/c19-16-23-17(21-12-6-8-13(9-7-12)25-11-3-10-20-25)24-26(16)18-22-14-4-1-2-5-15(14)27-18/h1-11H,(H3,19,21,23,24).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 374.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-N-(4-pyrazol-1-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).